SCS-C005900

cyclo-(S-Pro-R-Val)

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

South China Sea

DOI: 10.3390/molecules15020871 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

0.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H16N2O2

Molecular Weight:

196.2500 Da

SMILES:

CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C1=O

InChIKey:

                        XLUAWXQORJEMBD-JGVFFNPUSA-N
                        
                    

InChI:

InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8+/m0/s1

Calculated Properties

ALogP:

0.132 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005900

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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